advancedpropertieschemaxon
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+ | ====== ADVANCED PROPERTIES (ChemAxon) ====== | ||
+ | **logP:** Logarithm of the octanol/ | ||
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+ | **logD (at pH=7.4):** Logarithm of the octanol/ | ||
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+ | **Negative charges (at pH=7.4):** Number of negative charges on the major microspecies at pH=7.4 | ||
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+ | **Positive charges (at pH=7.4):** Number of positive charges on the major microspecies at pH=7.4 | ||
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+ | **Total charge (at pH=7.4):** Total charge on the major microspecies at pH=7.4 | ||
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+ | **Number of charges (at pH=7.4):** Number of charges on the major microspecies at pH=7.4 | ||
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+ | **Strongest acidic pKa:** Lowest acidic pKa | ||
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+ | **Strongest basic pKa:** Highest basic pKa | ||
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+ | **Average charge (at pH=7.4):** Average charge of the microspecies population at pH=7.4 | ||
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+ | **Isoelectric point:** pH value where the net charge of an ionizable molecule is zero | ||
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+ | **Exact mass:** Monoisotopic molecular mass calculated from the atomic masses of the most frequent natural isotopes | ||
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+ | **Mass:** Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence | ||
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+ | **Molecular polarizability (at pH=7.4):** Molecular polarizability of the major microspecies at pH=7.4 calculated from atomic contributions | ||
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+ | **Aliphatic atoms:** Number of aliphatic atoms | ||
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+ | **Aliphatic bonds:** Number of aliphatic bonds | ||
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+ | **Aliphatic rings:** Number of aliphatic rings | ||
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+ | **Aromatic atoms:** Number of aromatic atoms | ||
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+ | **Aromatic bonds:** Number of aromatic bonds | ||
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+ | **Aromatic rings:** Number of aromatic rings | ||
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+ | **ASA (at pH=7.4):** Total solvent accessible surface area (in Angstrom< | ||
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+ | **ASA+ (at pH=7.4):** Solvent accessible surface area (in Angstrom< | ||
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+ | **ASA- (at pH=7.4):** Solvent accessible surface area (in Angstrom< | ||
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+ | **ASA_H (at pH=7.4):** Solvent accessible surface area (in Angstrom< | ||
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+ | **ASA_P (at pH=7.4):** Solvent accessible surface area (in Angstrom< | ||
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+ | **Bonds:** Number of bonds including bonds of hydrogen atoms | ||
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+ | **Chiral centers:** Number of tetrahedral stereogenic center atoms. | ||
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+ | **Hetero aliphatic rings:** Number of aliphatic heterocycles | ||
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+ | **Hetero aromatic rings:** Number of aromatic heterocycles | ||
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+ | **Hetero rings:** Number of heterocycles | ||
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+ | **PSA (at pH=7.4):** Topological polar surface area of the major microspecies at pH=7.4 | ||
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+ | **PSA:** Topological polar surface area | ||
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+ | **Rotatable bonds:** Number of rotatable bonds | ||
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+ | **H-bond acceptors: | ||
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+ | **H-bond acceptors (at pH=7.4):** Number of hydrogen bond acceptor atoms of the major microspecies at pH=7.4 | ||
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+ | **H-bond donors:** Number of hydrogen bond donor atoms | ||
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+ | **H-bond donors (at pH=7.4):** Number of hydrogen bond donor atoms of the major microspecies at pH=7.4 | ||
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+ | **RO5 violations (at pH=7.4):** Number of [[http:// | ||
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+ | **RO5 violations: | ||
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+ | **RO3 violations (at pH=7.4):** Number of [[http:// | ||
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+ | **RO3 violations: |
advancedpropertieschemaxon.txt · Last modified: 2020/07/09 18:18 by flack